NP-MRD: Showing NP-Card for 3,4-Dihydrospheroidene (NP0050570)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 21:57:33 UTC

Updated at

2022-04-27 21:57:33 UTC

NP-MRD ID

NP0050570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-Dihydrospheroidene

Description

3,4-Dihydrospheroidene, also known as methoxyneurosporene, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, 3,4-dihydrospheroidene is considered to be an isoprenoid lipid molecule. 3,4-Dihydrospheroidene is found in Rhodobacter capsulatus, Rhodobacter sphaeroides and Rhodospirillum rubrum. 3,4-Dihydrospheroidene was first documented in 1992 (PMID: 1510992). 3,4-Dihydrospheroidene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 1612412) (PMID: 16866471) (PMID: 24306503) (PMID: 8502725).

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051514562D          
 
 42 41  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END

 
  Mrv1533006051514562D          
 
 42 41  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

> <INCHI_KEY>
IUUXWKRRZDDNQG-JLKFYMEISA-N

> <FORMULA>
C41H62O

> <MOLECULAR_WEIGHT>
570.946

> <EXACT_MASS>
570.480066616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.71292844409714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
11.871344775999997

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140478719929324

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
202.42670000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyneurosporene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      13.592 -22.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.926 -21.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.260 -22.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.594 -21.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.928 -22.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.262 -21.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.596 -22.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.930 -21.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.264 -22.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.598 -21.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.932 -22.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.266 -21.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.600 -22.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.934 -21.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.267 -22.519   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.601 -21.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.935 -22.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.269 -21.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.603 -22.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.937 -21.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.271 -22.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.605 -21.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.939 -22.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.273 -21.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.607 -22.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.941 -21.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.275 -22.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.557 -21.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.891 -22.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.225 -21.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.559 -22.519   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.893 -21.749   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.926 -20.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.262 -20.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.598 -20.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.934 -20.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.603 -24.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.939 -24.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.275 -24.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.559 -24.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.594 -20.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.594 -19.441   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31                                                            
CONECT   33    2   42                                                       
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   23                                                            
CONECT   39   27                                                            
CONECT   40   31                                                            
CONECT   41    2                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
Dihydrospheroidene	ChEBI
Methoxyneurosporene	ChEBI

Chemical Formula

C₄₁H₆₂O

Average Mass

570.9460 Da

Monoisotopic Mass

570.48007 Da

IUPAC Name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene

Traditional Name

methoxyneurosporene

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChI Key

IUUXWKRRZDDNQG-JLKFYMEISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhodobacter capsulatus	--	KNApSAcK
Rhodobacter sphaeroides	--	KNApSAcK
Rhodospirillum rubrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carotenoid ether (CHEBI:45707 )
C40 isoprenoids (tetraterpenes) (C15895 )
C40 isoprenoids (tetraterpenes) (LMPR01070149 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.57	ALOGPS
logP	11.87	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	202.43 m³·mol⁻¹	ChemAxon
Polarizability	76.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000928

Chemspider ID

Not Available

KEGG Compound ID

C15895

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

45707

Good Scents ID

Not Available

References

General References

DeCoster B, Christensen RL, Gebhard R, Lugtenburg J, Farhoosh R, Frank HA: Low-lying electronic states of carotenoids. Biochim Biophys Acta. 1992 Aug 28;1102(1):107-14. doi: 10.1016/0005-2728(92)90070-i. [PubMed:1510992 ]
Gari E, Toledo JC, Gibert I, Barbe J: Nucleotide sequence of the methoxyneurosporene dehydrogenase gene from Rhodobacter sphaeroides: comparison with other bacterial carotenoid dehydrogenases. FEMS Microbiol Lett. 1992 May 15;72(1):103-8. doi: 10.1016/0378-1097(92)90497-c. [PubMed:1612412 ]
Yanagi K, Shimizu M, Hashimoto H, Gardiner AT, Roszak AW, Cogdell RJ: Local electrostatic field induced by the carotenoid bound to the reaction center of the purple photosynthetic bacterium Rhodobacter sphaeroides. J Phys Chem B. 2005 Jan 20;109(2):992-8. doi: 10.1021/jp046929d. [PubMed:16866471 ]
Farhoosh R, Chynwat V, Gebhard R, Lugtenburg J, Frank HA: Triplet energy transfer between bacteriochlorophyll and carotenoids in B850 light-harvesting complexes ofRhodobacter sphaeroides R-26.1. Photosynth Res. 1994 Nov;42(2):157-66. doi: 10.1007/BF02187126. [PubMed:24306503 ]
Frank HA, Farhoosh R, Aldema ML, DeCoster B, Christensen RL, Gebhard R, Lugtenburg J: Carotenoid-to-bacteriochlorophyll singlet energy transfer in carotenoid-incorporated B850 light-harvesting complexes of Rhodobacter sphaeroides R-26.1. Photochem Photobiol. 1993 Jan;57(1):49-55. doi: 10.1111/j.1751-1097.1993.tb02254.x. [PubMed:8502725 ]

Showing NP-Card for 3,4-Dihydrospheroidene (NP0050570)

MOL for NP0050570 (3,4-Dihydrospheroidene)

3D MOL for NP0050570 (3,4-Dihydrospheroidene)

3D SDF for NP0050570 (3,4-Dihydrospheroidene)

3D-SDF for NP0050570 (3,4-Dihydrospheroidene)

PDB for NP0050570 (3,4-Dihydrospheroidene)

3D PDB for NP0050570 (3,4-Dihydrospheroidene)

SMILES for NP0050570 (3,4-Dihydrospheroidene)

INCHI for NP0050570 (3,4-Dihydrospheroidene)

Structure for NP0050570 (3,4-Dihydrospheroidene)

3D Structure for NP0050570 (3,4-Dihydrospheroidene)